Dear all,
I've just started to work on untargeted metabolomics and I need to understand whether a mass-spectrometric method is better than another for the identification of the metabolites of interest. Due to the impossibility to identify all metabolites each time I change a mass-spectrometric parameter, I need a rapid method to compare the different methods applied.
I've seen in literature that people usually compare the number of features detected (chromatographic peaks associated to a specific m/z) in different conditions. This could be a good information to indicatively understand the best method. But my samples are full of isomers and so it's necessary to collect their pattern of fragmentation (I work in data dependent).
Taking into account the relevance of the fragmentation for my analysis, I think that the best way to understand if a spectrometric method is better than another is counting the number of different features that have been fragmented.
Which is the way to have this information with MZMine? MZ Mine gives the number of total features detected in a chromatogram, and,selecting each m/z, it shows the relative MS/MS spectrum. But how can I have the total number of m/z features that have been fragmented?
Please help me! Thank you!!!!! :)
Giorgia
The question has been answered here:
https://github.com/mzmine/mzmine2/issues/154 (https://github.com/mzmine/mzmine2/issues/154)